9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

C38H38N4O9 — CID 54684382

About 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 54684382) has the molecular formula C38H38N4O9 and a molecular weight of 694.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• PubChem CID: 54684382
• Molecular Formula: C38H38N4O9
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• SMILES: CN(C)c1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C38H38N4O9/c1-41(2)26-15-25(40-37(49)51-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23)31(43)28-22(26)13-17-14-24-30(42(3)4)33(45)29(36(39)48)35(47)38(24,50)34(46)27(17)32(28)44/h5-12,15,17,23-24,30,43-44,47,50H,13-14,16H2,1-4H3,(H2,39,48)(H,40,49)/t17?,24?,30-,38-/m0/s1
• InChIKey: AMTGLFJZJZHXDQ-IUYCNKQASA-N
• XLogP: 3.39
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 54684382) is 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is CN(C)c1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The InChIKey is AMTGLFJZJZHXDQ-IUYCNKQASA-N. The full InChI is InChI=1S/C38H38N4O9/c1-41(2)26-15-25(40-37(49)51-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23)31(43)28-22(26)13-17-14-24-30(42(3)4)33(45)29(36(39)48)35(47)38(24,50)34(46)27(17)32(28)44/h5-12,15,17,23-24,30,43-44,47,50H,13-14,16H2,1-4H3,(H2,39,48)(H,40,49)/t17?,24?,30-,38-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 694.74 g/mol, XLogP of 3.39, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 54684382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).